butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate

C21H20FNO3 — CID 70555271

IUPACbutyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate
SMILESCCCCOC(=O)OC1C=C(c2ccccc2F)N=Cc2ccccc21
InChIInChI=1S/C21H20FNO3/c1-2-3-12-25-21(24)26-20-13-19(17-10-6-7-11-18(17)22)23-14-15-8-4-5-9-16(15)20/h4-11,13-14,20H,2-3,12H2,1H3
InChIKeyNOZMZBYAUFXPIG-UHFFFAOYSA-N
MW353.39 g/mol
LogP5.29
Rot. Bonds5

About butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate

butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate (PubChem CID 70555271) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate.

Molecular Properties

Compound Namebutyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate
PubChem CID70555271
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Namebutyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate
SMILESCCCCOC(=O)OC1C=C(c2ccccc2F)N=Cc2ccccc21
InChIInChI=1S/C21H20FNO3/c1-2-3-12-25-21(24)26-20-13-19(17-10-6-7-11-18(17)22)23-14-15-8-4-5-9-16(15)20/h4-11,13-14,20H,2-3,12H2,1H3
InChIKeyNOZMZBYAUFXPIG-UHFFFAOYSA-N
XLogP5.29
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate?
The IUPAC name of butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate (CID 70555271) is butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate.
What is the SMILES notation for butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate?
The canonical SMILES for butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate is CCCCOC(=O)OC1C=C(c2ccccc2F)N=Cc2ccccc21.
What is the InChIKey of butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate?
The InChIKey is NOZMZBYAUFXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-2-3-12-25-21(24)26-20-13-19(17-10-6-7-11-18(17)22)23-14-15-8-4-5-9-16(15)20/h4-11,13-14,20H,2-3,12H2,1H3.
What are the key properties of butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate?
butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate has a molecular weight of 353.39 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate is sourced from PubChem (CID 70555271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).